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1.
  • Laukkanen, P., et al. (författare)
  • Bismuth-stabilized c(2X6) reconstruction on a InSb(100) substrate Violation of the electron counting model
  • 2010
  • Ingår i: Physical Review B. Condensed Matter and Materials Physics. - 1098-0121. ; 81:3
  • Tidskriftsartikel (refereegranskat)abstract
    • By means of scanning tunneling microscopy/spectroscopy (STM/STS), photoelectron spectroscopy, and first-principles calculations, we have studied the bismuth (Bi) adsorbate-stabilized InSb(100) substrate surface which shows a c(2X6) low-energy electron diffraction pattern [thus labeled Bi/InSb(100)c(2X6) surface] and which includes areas with metallic STS curves as well as areas with semiconducting STS curves. The first-principles phase diagram of the Bi/InSb(100) surface demonstrates the presence of the Bi-stabilized metallic c(2X6) reconstruction and semiconducting (4X3) reconstruction depending on the chemical potentials, in good agreement with STS results. The existence of the metallic c(2X6) phase, which does not obey the electron counting model, is attributed to the partial prohibition of the relaxation in the direction perpendicular to dimer rows in the competing reconstructions and the peculiar stability of the Bi-stabilized dimer rows. Based on (i) first-principles phase diagram, (ii) STS results, and (iii) comparison of the measured and calculated STM and photoemission data, we show that the measured Bi/InSb(100)c(2X6) surface includes metallic areas with the stable c(2X6) atomic structure and semiconducting areas with the stable (4X3) atomic structure.
2.
  • Laukkanen, P., et al. (författare)
  • Core-level shifts of the c(8 x 2)-reconstructed InAs(100) and InSb(100) surfaces
  • 2010
  • Ingår i: Journal of Electron Spectroscopy and Related Phenomena. - 0368-2048. ; 177:1, s. 52-57
  • Tidskriftsartikel (refereegranskat)abstract
    • We have studied In-stabilized c(8 2)-reconstructed InAs(1 0 0) and InSb(1 0 0) semiconductor surfaces, which play a key role in growing improved III-V interfaces for electronics devices, by core-level photoelectron spectroscopy and first-principles calculations. The calculated surface core-level shifts (SCLSs) for the zeta and zeta a models, which have been previously established to describe the atomic structures of the III-V(1 00)c(8 x 2) surfaces, yield hitherto not reported interpretation for the As 3d, In 4d, and Sb 4d core-level spectra of the III-V(1 00)c(8 x 2) surfaces, concerning the number and origins of SCLSs. The fitting analysis of the measured spectra with the calculated zeta and zeta a SCLS values shows that the InSb spectra are reproduced by the zeta SCLSs better than by the zeta a SCLSs. Interestingly, the zeta a fits agree better with the InAs spectra than the zeta fits do, indicating that the zeta a model describes the InAs surface better than the InSb surface. These results are in agreement with previous X-ray diffraction data. Furthermore, an introduction of the complete-screening model, which includes both the initial and final state effects, does not improve the fitting of the InSb spectra, proposing the suitability of the initial-state model for the SCLSs of the III-V(1 0 0)c(8 x 2) surfaces. The found SCLSs are discussed with the ab initio on-site charges.
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3.
  • Punkkinen, M. P. J., et al. (författare)
  • Bismuth-stabilized (2x1) and (2x4) reconstructions on GaAs(100) surfaces : Combined first-principles, photoemission, and scanning tunneling microscopy study
  • 2008
  • Ingår i: Physical Review B. Condensed Matter and Materials Physics. - 1098-0121. ; 78:19
  • Tidskriftsartikel (refereegranskat)abstract
    • Bismuth adsorbate-stabilized (2x1) and (2x4) reconstructions of the GaAs(100) surfaces have been studied by first-principles calculations, valence-band and core-level photoelectron spectroscopies, and scanning tunneling microscopy. It is demonstrated that large Bi atom size leads to the formation of the pseudogap at the Fermi energy and to the lower energy of an adsorbate-derived surface band, which contributes to the stabilization of the exceptional Bi/GaAs(100)(2x1) reconstruction. It is proposed that the Bi/GaAs(100)(2x4) reconstructions include asymmetric mixed Bi-As dimers, in addition to the Bi-Bi dimers. Based on the calculations, we solve the atomic origins of the surface core-level shifts (SCLSs) of the Bi 5d photoemission spectra from the Bi/GaAs(100)(2x4) surfaces. This allows for resolving the puzzle related to the identification of two SCLS components often found in the measurements of the Bi 5d and Sb 4d core-level emissions of the Bi/III-V and Sb/III-V(100)(2x4) surfaces. Finally, the reason for the absence of the common (2x4)-beta 2 structure and additional support for the stability of the (2x1) structure on the Bi/III-V(100) surfaces are discussed in terms of Bi atom size and subsurface stress.
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4.
  • Lang, J. J. K., et al. (författare)
  • Tin-stabilized (1 x 2) and (1 x 4) reconstructions on GaAs(100) and InAs(100) studied by scanning tunneling microscopy, photoelectron spectroscopy, and ab initio calculations
  • 2011
  • Ingår i: Surface Science. - 0039-6028. ; 605:9-10, s. 883-888
  • Tidskriftsartikel (refereegranskat)abstract
    • Tin (Sn) induced (1 x 2) reconstructions on GaAs(100) and InAs(100) substrates have been studied by low energy electron diffraction (LEED), photoelectron spectroscopy, scanning tunneling microscopy/spectroscopy (STM/STS) and ab initio calculations. The comparison of measured and calculated STM images and surface core-level shifts shows that these surfaces can be well described with the energetically stable building blocks that consist of Sn-III dimers. Furthermore, a new Sn-induced (1 x 4) reconstruction was found. In this reconstruction the occupied dangling bonds are closer to each other than in the more symmetric (1 x 2) reconstruction, and it is shown that the (1 x 4) reconstruction is stabilized as the adatom size increases.
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5.
  • Abrikosov, I. A., et al. (författare)
  • Valence-band hybridization and core level shifts in random Ag-Pd alloys
  • 2001
  • Ingår i: Physical Review Letters. - 0031-9007. ; 8717:17
  • Tidskriftsartikel (refereegranskat)abstract
    • First-principles calculations of the core-level binding energy shifts (CLS) for 3d inner-core electrons of Ag and Pd in fcc Ag-Pd alloy were carried out within the complete screening picture, which includes both initial and final state effects. These allo
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6.
  • Ahuja, R., et al. (författare)
  • Electronic and optical properties of lead iodide
  • 2002
  • Ingår i: Journal of Applied Physics. - 0021-8979. ; 92:12, s. 7219-7224
  • Tidskriftsartikel (refereegranskat)abstract
    • Electronic and optical properties of lead iodide were studied experimentally using absorption, transmission, ellipsometry, and theoretically using a full-potential linear muffin-tin-orbital method. The samples were mounted in a closed-cycle helium refrigeration system and studied at temperatures between 10 and 300 K. Band-gap energy of lead iodide was measured as a function of temperature using optical absorption. Calculations showed that there was a small anisotropy in optical properties of lead iodide, and dielectric function calculations agreed well with experiments.
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7.
  • Ahuja, Rajeev, et al. (författare)
  • Optical properties of 4H-SiC
  • 2002
  • Ingår i: Journal of Applied Physics. - 0021-8979. ; 91:3, s. 2099-2103
  • Tidskriftsartikel (refereegranskat)abstract
    • The optical band gap energy and the dielectric functions of n-type 4H-SiC have been investigated experimentally by transmission spectroscopy and spectroscopic ellipsometry and theoretically by an ab initio full-potential linear muffin-tin-orbital method. We present the real and imaginary parts of the dielectric functions, resolved into the transverse and longitudinal photon moment a, and we show that the anisotropy is small in 4H-SiC. The measurements and the calculations fall closely together in a wide range of energies. © 2002 American Institute of Physics.
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8.
  • Andersson, David A., et al. (författare)
  • Redox properties of CeO2-MO2 MO2 (M=Ti, Zr, Hf or Th) solid solutions from first principles calculations
  • 2007
  • Ingår i: Applied Physics Letters. - 0003-6951. ; 90:3, s. 031909
  • Tidskriftsartikel (refereegranskat)abstract
    • The authors have used density functional theory calculations to investigate how the redox thermodynamics and kinetics of CeO2 are influenced by forming solid solutions with TiO2, ZrO2, HfO2, and ThO2. Reduction is facilitated by dissolving TiO2 (largest improvement), HfO2, or ZrO2 (least improvement), while ThO2 makes reduction slightly more difficult. The migration barrier is much lower in the neighborhood of a Ti (largest decrease), Hf, or Zr (least decrease), while the binding energy of solute ions and vacancies increases in the same sequence. They rationalize the properties of ceria solid solutions in terms of defect cluster relaxations.
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9.
  • Belonoshko, Anatoly B., et al. (författare)
  • Quenching of bcc-Fe from high to room temperature at high-pressure conditions : a molecular dynamics simulation
  • 2009
  • Ingår i: NEW JOURNAL OF PHYSICS. - 1367-2630. ; 11, s. 093039
  • Tidskriftsartikel (refereegranskat)abstract
    • The new high-temperature (T), high-pressure (P), body-centered cubic (bcc) phase of iron has probably already been synthesized in recent diamond anvil cell (DAC) experiments (Mikhaylushkin et al 2007 Phys. Rev. Lett. 99 165505). These DAC experiments on iron revealed that the high-PT phase on quenching transforms into a mixture of close-packed phases. Our molecular dynamics simulation and structural analysis allow us to provide a probable interpretation of the experiments. We show that quenching of the high-PT bcc phase simulated with the embedded-atom model also leads to the formation of the mixture of close-packed phases. Therefore, the assumption of the stability of the high-PT bcc iron phase is consistent with experimental observation.
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10.
  • Bleskov, I. D., et al. (författare)
  • Ab initio calculations of elastic properties of Ru1-xNixAl superalloys
  • 2009
  • Ingår i: Applied Physics Letters. - 0003-6951. ; 94:16
  • Tidskriftsartikel (refereegranskat)abstract
    • Ab initio total energy calculations based on the exact muffin-tin orbitals method, combined with the coherent potential approximation, have been used to study the thermodynamical and elastic properties of substitutional refractory Ru1-xNixAl alloys. We have found that the elastic constants C' and C11 exhibit pronounced peculiarities near the concentration of about 40 at. % Ni, which we ascribe to electronic topological transitions. Our suggestion is supported by the Fermi surface calculations in the whole concentration range. Results of our calculations show that one can design Ru-Ni-Al alloys substituting Ru by Ni (up to 40 at. %) with almost invariable elastic constants and reduced density.
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